ID: ALA2165254
Chembl Id: CHEMBL2165254
Cas Number: 18521-71-6
PubChem CID: 57874766
Max Phase: Preclinical
Molecular Formula: C15H11ClO4
Molecular Weight: 290.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(O)c2c(c1)Cc1cc(O)c(Cl)c(O)c1C2=O
Standard InChI: InChI=1S/C15H11ClO4/c1-6-2-7-4-8-5-10(18)13(16)15(20)12(8)14(19)11(7)9(17)3-6/h2-3,5,17-18,20H,4H2,1H3
Standard InChI Key: PZAGIHBLFSORGU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 290.70 | Molecular Weight (Monoisotopic): 290.0346 | AlogP: 2.90 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.50 | CX Basic pKa: ┄ | CX LogP: 5.06 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: 1.19 |
| 1. Abramson HN.. (2011) The lipogenesis pathway as a cancer target., 54 (16): [PMID:21726077] [10.1021/jm2005805] |
| 2. Koerner SK, Hanai JI, Bai S, Jernigan FE, Oki M, Komaba C, Shuto E, Sukhatme VP, Sun L.. (2017) Design and synthesis of emodin derivatives as novel inhibitors of ATP-citrate lyase., 126 [PMID:27997879] [10.1016/j.ejmech.2016.12.018] |
| 3. Granchi C.. (2018) ATP citrate lyase (ACLY) inhibitors: An anti-cancer strategy at the crossroads of glucose and lipid metabolism., 157 [PMID:30195238] [10.1016/j.ejmech.2018.09.001] |
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